CID 5273612

16-(1,3-benzodioxol-5-yl)hexadecan-2-one

Structural Information

Molecular Formula
C23H36O3
SMILES
CC(=O)CCCCCCCCCCCCCCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C23H36O3/c1-20(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-17-22-23(18-21)26-19-25-22/h16-18H,2-15,19H2,1H3
InChIKey
OHKYJRJHRQFHDW-UHFFFAOYSA-N
Compound name
16-(1,3-benzodioxol-5-yl)hexadecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.26645 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 197.5
[M+Na]+ 383.25567 200.0
[M-H]- 359.25917 200.7
[M+NH4]+ 378.30027 210.2
[M+K]+ 399.22961 197.5
[M+H-H2O]+ 343.26371 189.9
[M+HCOO]- 405.26465 214.2
[M+CH3COO]- 419.28030 218.2
[M+Na-2H]- 381.24112 197.3
[M]+ 360.26590 204.8
[M]- 360.26700 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.